7121 <common-name>HEXYL PHENYLACETATE</common-name> <description>HEXYL PHENYLACETATE is an organic compound with the formula C14H20O2 and an average molecular weight of 220.31 g/mol. HEXYL PHENYLACETATE belongs to the benzene and substituted derivatives, a class of benzenoids within the organic compounds. In industrial applications, the compound serves as a fragrance, as well as a nutrient and flavouring agent. It has been identified in four recorded sources associated with household cleaning and consumer products, specifically within tobacco product cases, pipe accessories, other smoking requisites, and tobacco product moisture control.</description> <cas>5421-17-0</cas> <pubchem-id>221691</pubchem-id> <chemical-formula>C14H20O2</chemical-formula> <weight>220.31</weight> <appearance nil="true"/> <melting-point nil="true"/> <boiling-point nil="true"/> <density nil="true"/> <solubility nil="true"/> <specific-gravity nil="true"/> <flash-point nil="true"/> <vapour-pressure nil="true"/> <route-of-exposure nil="true"/> <target nil="true"/> <mechanism-of-toxicity nil="true"/> <metabolism nil="true"/> <toxicity nil="true"/> <lethaldose nil="true"/> <carcinogenicity nil="true"/> <use-source nil="true"/> <min-risk-level nil="true"/> <health-effects nil="true"/> <symptoms nil="true"/> <treatment nil="true"/> <created-at type="dateTime">2016-05-19T02:09:07Z</created-at> <updated-at type="dateTime">2026-08-19T06:59:35Z</updated-at> <interacting-proteins nil="true"/> <wikipedia nil="true"/> <uniprot-id nil="true"/> <kegg-compound-id nil="true"/> <omim-id nil="true"/> <chebi-id nil="true"/> <biocyc-id nil="true"/> <ctd-id nil="true"/> <stitch-id nil="true"/> <drugbank-id nil="true"/> <pdb-id nil="true"/> <actor-id nil="true"/> <organism nil="true"/> <export type="boolean">true</export> <metabolizing-proteins nil="true"/> <transporting-proteins nil="true"/> <moldb-smiles>CCCCCCOC(=O)CC1=CC=CC=C1</moldb-smiles> <moldb-formula>C14H20O2</moldb-formula> <moldb-inchi>InChI=1S/C14H20O2/c1-2-3-4-8-11-16-14(15)12-13-9-6-5-7-10-13/h5-7,9-10H,2-4,8,11-12H2,1H3</moldb-inchi> <moldb-inchikey>MTAHGWGAEGVCLS-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">220.3074</moldb-average-mass> <moldb-mono-mass type="decimal">220.146329884</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>4.2</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>192373</chemspider-id> <structure-image-file-name nil="true"/> <structure-image-content-type nil="true"/> <structure-image-file-size type="integer" nil="true"/> <structure-image-updated-at type="dateTime" nil="true"/> <biodb-id nil="true"/> <synthesis-reference nil="true"/> <structure-image-caption nil="true"/> <chemdb-id>CHEM006016</chemdb-id> <dsstox-id>DTXSID1063859</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00021202</susdat-id> <iupac>hexyl 2-phenylacetate</iupac> <moldb-polar-surface-area>26.3</moldb-polar-surface-area> <moldb-refractivity>65.21030000000002</moldb-refractivity> <moldb-polarizability>26.314104013150086</moldb-polarizability> <moldb-rotatable-bond-count>8</moldb-rotatable-bond-count> <moldb-acceptor-count>1</moldb-acceptor-count> <moldb-donor-count>0</moldb-donor-count> <moldb-pka-strongest-acidic nil="true"/> <moldb-pka-strongest-basic>-7.086204852048653</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>1</moldb-number-of-rings> <moldb-alogps-logp>4.68</moldb-alogps-logp> <moldb-alogps-logs>-4.63</moldb-alogps-logs> <moldb-alogps-solubility>5.19e-03 g/l</moldb-alogps-solubility> <kingdom>Organic compounds</kingdom> <superklass>Benzenoids</superklass> <klass>Benzene and substituted derivatives</klass> <subklass nil="true"/> <paper-count type="integer">19</paper-count> <sync-id>CED0010811</sync-id> <structure-inchikey>MTAHGWGAEGVCLS-UHFFFAOYSA-N</structure-inchikey> 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type="dateTime">2026-09-19T04:02:44Z</structure-indexed-at> </compound>